N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide

C17H18N4O3 — CID 137259631

IUPACN-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)/N=C1\C=CC2C(=C1)NC(=O)C(C)=C2C
InChIInChI=1S/C17H18N4O3/c1-9-10(2)15(22)19-14-7-11(5-6-12(9)14)18-16(23)13-8-21(3)20-17(13)24-4/h5-8,12H,1-4H3,(H,19,22)/b18-11+
InChIKeyCSYJTGYVJCXQGD-WOJGMQOQSA-N
MW326.36 g/mol
LogP1.55
Rot. Bonds2

About N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide

N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 137259631) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID137259631
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)/N=C1\C=CC2C(=C1)NC(=O)C(C)=C2C
InChIInChI=1S/C17H18N4O3/c1-9-10(2)15(22)19-14-7-11(5-6-12(9)14)18-16(23)13-8-21(3)20-17(13)24-4/h5-8,12H,1-4H3,(H,19,22)/b18-11+
InChIKeyCSYJTGYVJCXQGD-WOJGMQOQSA-N
XLogP1.55
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide (CID 137259631) is N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)/N=C1\C=CC2C(=C1)NC(=O)C(C)=C2C.
What is the InChIKey of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is CSYJTGYVJCXQGD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-9-10(2)15(22)19-14-7-11(5-6-12(9)14)18-16(23)13-8-21(3)20-17(13)24-4/h5-8,12H,1-4H3,(H,19,22)/b18-11+.
What are the key properties of N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide?
N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 137259631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).